Information card for entry 4340892

Structure parameters

• Formula: C45 H38 B Fe3 N6 Tl
• Calculated formula: C45 H38 B Fe3 N6 Tl
• SMILES: [Tl]1[n]2n([B](n3[n]1c(cc3)[c]13[cH]4[Fe]56789%101([cH]1[cH]8[cH]7[cH]6[cH]51)[cH]3[cH]9[cH]4%10)(n1nc(cc1)[c]13[cH]4[Fe]56789%101([cH]1[cH]8[cH]7[cH]6[cH]51)[cH]4[cH]9[cH]3%10)c1ccccc1)ccc2[c]12[Fe]3456789([cH]%10[cH]3[cH]4[cH]5[cH]6%10)[cH]1[cH]7[cH]8[cH]29
• Title of publication: Ferrocenyl-Substituted Tris(pyrazolyl)borates-A New Ligand Type Combining Redox Activity with Resistance to Hydrogen Atom Abstraction.
• Authors of publication: Sirianni, Eric R.; Yap, Glenn P. A.; Theopold, Klaus H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9424 - 9430
• a: 11.8746 ± 0.0014 Å
• b: 13.8172 ± 0.0017 Å
• c: 23.992 ± 0.003 Å
• α: 90°
• β: 102.011 ± 0.002°
• γ: 90°
• Cell volume: 3850.3 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No